CID 101945279

Leukotriene a5

Structural Information

Molecular Formula
C20H28O3
SMILES
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-13,15,18-19H,2,5,8,14,16-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChIKey
UPGVTUHMXWZYBQ-LVSGIGABSA-N
Compound name
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 179.8
[M+Na]+ 339.193078 185.7
[M-H]- 315.196584 182.2
[M+NH4]+ 334.237683 188.2
[M+K]+ 355.167018 178.9
[M+H-H2O]+ 299.201120 172.6
[M+HCOO]- 361.202061 197.9
[M+CH3COO]- 375.217711 207.0
[M+Na-2H]- 337.178526 179.2
[M]+ 316.20331142 185.8
[M]- 316.20440858 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.